{"action":"created","issue":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/1503","repository_url":"https://api.github.com/repos/rdkit/rdkit","labels_url":"https://api.github.com/repos/rdkit/rdkit/issues/1503/labels{/name}","comments_url":"https://api.github.com/repos/rdkit/rdkit/issues/1503/comments","events_url":"https://api.github.com/repos/rdkit/rdkit/issues/1503/events","html_url":"https://github.com/rdkit/rdkit/issues/1503","id":244528478,"number":1503,"title":"discrete solvent excluded surface","user":{"login":"UnixJunkie","id":737920,"avatar_url":"https://avatars2.githubusercontent.com/u/737920?v=4","gravatar_id":"","url":"https://api.github.com/users/UnixJunkie","html_url":"https://github.com/UnixJunkie","followers_url":"https://api.github.com/users/UnixJunkie/followers","following_url":"https://api.github.com/users/UnixJunkie/following{/other_user}","gists_url":"https://api.github.com/users/UnixJunkie/gists{/gist_id}","starred_url":"https://api.github.com/users/UnixJunkie/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/UnixJunkie/subscriptions","organizations_url":"https://api.github.com/users/UnixJunkie/orgs","repos_url":"https://api.github.com/users/UnixJunkie/repos","events_url":"https://api.github.com/users/UnixJunkie/events{/privacy}","received_events_url":"https://api.github.com/users/UnixJunkie/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":2,"created_at":"2017-07-20T23:55:38Z","updated_at":"2017-07-22T01:46:45Z","closed_at":null,"body":"Hello,\r\nSometimes, I need to compute the SES for small molecules or protein binding sites.\r\nUsually, I use an external tool like chimera or else, but it would be better if my code\r\ndoesn't require one more external tool in addition to rdkit.\r\nRecently, there is a new algorithm implemented in ChimeraX, it could be a source of inspiration.\r\nBonus points: if the user can control atoms' radii and the surface discretization resolution in\r\nnb. points/ Angstrom^2 prior to launching the discretization.\r\nRegards,\r\nFrancois.\r\n"},"comment":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/comments/317145735","html_url":"https://github.com/rdkit/rdkit/issues/1503#issuecomment-317145735","issue_url":"https://api.github.com/repos/rdkit/rdkit/issues/1503","id":317145735,"user":{"login":"UnixJunkie","id":737920,"avatar_url":"https://avatars2.githubusercontent.com/u/737920?v=4","gravatar_id":"","url":"https://api.github.com/users/UnixJunkie","html_url":"https://github.com/UnixJunkie","followers_url":"https://api.github.com/users/UnixJunkie/followers","following_url":"https://api.github.com/users/UnixJunkie/following{/other_user}","gists_url":"https://api.github.com/users/UnixJunkie/gists{/gist_id}","starred_url":"https://api.github.com/users/UnixJunkie/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/UnixJunkie/subscriptions","organizations_url":"https://api.github.com/users/UnixJunkie/orgs","repos_url":"https://api.github.com/users/UnixJunkie/repos","events_url":"https://api.github.com/users/UnixJunkie/events{/privacy}","received_events_url":"https://api.github.com/users/UnixJunkie/received_events","type":"User","site_admin":false},"created_at":"2017-07-22T01:46:45Z","updated_at":"2017-07-22T01:46:45Z","body":"I was talking about points in 3D: the surfacing of a molecule by points and optionally surface normals. Like Connolly surface if you prefer.\n\n> On 22 Jul 2017, at 03:21, gedeck <notifications@github.com> wrote:\n> \n> The request is for solvent excluded surface and not solvent accessible surface. SAS is a lot easier to calculate than SES.\n> \n> ―\n> You are receiving this because you authored the thread.\n> Reply to this email directly, view it on GitHub, or mute the thread.\n> \n"}}
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